2,2,2-trichloro-1-dimethoxyphosphinothioylethanol

C4H8Cl3O3PS — CID 15839894

IUPAC2,2,2-trichloro-1-dimethoxyphosphinothioylethanol
SMILESCOP(=S)(OC)C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C4H8Cl3O3PS/c1-9-11(12,10-2)3(8)4(5,6)7/h3,8H,1-2H3
InChIKeyQYWFLUTYZBTVBA-UHFFFAOYSA-N
MW273.50 g/mol
LogP2.28
Rot. Bonds3

About 2,2,2-trichloro-1-dimethoxyphosphinothioylethanol

2,2,2-trichloro-1-dimethoxyphosphinothioylethanol (PubChem CID 15839894) has the molecular formula C4H8Cl3O3PS and a molecular weight of 273.50 g/mol. Its IUPAC name is 2,2,2-trichloro-1-dimethoxyphosphinothioylethanol.

Molecular Properties

Compound Name2,2,2-trichloro-1-dimethoxyphosphinothioylethanol
PubChem CID15839894
Molecular FormulaC4H8Cl3O3PS
Molecular Weight273.50 g/mol
Exact Mass271.90
IUPAC Name2,2,2-trichloro-1-dimethoxyphosphinothioylethanol
SMILESCOP(=S)(OC)C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C4H8Cl3O3PS/c1-9-11(12,10-2)3(8)4(5,6)7/h3,8H,1-2H3
InChIKeyQYWFLUTYZBTVBA-UHFFFAOYSA-N
XLogP2.28
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.50
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-dimethoxyphosphinothioylethanol?
The IUPAC name of 2,2,2-trichloro-1-dimethoxyphosphinothioylethanol (CID 15839894) is 2,2,2-trichloro-1-dimethoxyphosphinothioylethanol.
What is the SMILES notation for 2,2,2-trichloro-1-dimethoxyphosphinothioylethanol?
The canonical SMILES for 2,2,2-trichloro-1-dimethoxyphosphinothioylethanol is COP(=S)(OC)C(O)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-dimethoxyphosphinothioylethanol?
The InChIKey is QYWFLUTYZBTVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Cl3O3PS/c1-9-11(12,10-2)3(8)4(5,6)7/h3,8H,1-2H3.
What are the key properties of 2,2,2-trichloro-1-dimethoxyphosphinothioylethanol?
2,2,2-trichloro-1-dimethoxyphosphinothioylethanol has a molecular weight of 273.50 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-dimethoxyphosphinothioylethanol is sourced from PubChem (CID 15839894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).